2-(4-amino-5-chloro-2-cyanophenyl)acetic acid

C9H7ClN2O2 — CID 171021426

IUPAC2-(4-amino-5-chloro-2-cyanophenyl)acetic acid
SMILESN#Cc1cc(N)c(Cl)cc1CC(=O)O
InChIInChI=1S/C9H7ClN2O2/c10-7-1-5(3-9(13)14)6(4-11)2-8(7)12/h1-2H,3,12H2,(H,13,14)
InChIKeyPSDKBKBVONLTTQ-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.42
Rot. Bonds2

About 2-(4-amino-5-chloro-2-cyanophenyl)acetic acid

2-(4-amino-5-chloro-2-cyanophenyl)acetic acid (PubChem CID 171021426) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 2-(4-amino-5-chloro-2-cyanophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-amino-5-chloro-2-cyanophenyl)acetic acid
PubChem CID171021426
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name2-(4-amino-5-chloro-2-cyanophenyl)acetic acid
SMILESN#Cc1cc(N)c(Cl)cc1CC(=O)O
InChIInChI=1S/C9H7ClN2O2/c10-7-1-5(3-9(13)14)6(4-11)2-8(7)12/h1-2H,3,12H2,(H,13,14)
InChIKeyPSDKBKBVONLTTQ-UHFFFAOYSA-N
XLogP1.42
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-cyano-5-ethylphenyl)acetic acid
CID 118811192
5-amino-4-chloro-2-cyanobenzoic acid
CID 171018667
2,5-diamino-4-chlorobenzonitrile
CID 171016548
2-(5-chloro-4-cyano-2-ethylphenyl)acetic acid
CID 131410900
2-(2-amino-6-chloro-3-cyanophenyl)acetic acid
CID 171021483
2-(6-amino-2-chloro-3-cyanophenyl)acetic acid
CID 171021725
2-(2-chloro-5-cyano-4-fluorophenyl)acetic acid
CID 119022246
2-(4-amino-2-bromo-5-cyanophenyl)acetic acid
CID 171013042
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
2-[4-(aminomethyl)-2-chloro-6-cyanophenyl]acetic acid
CID 134655781
5-(aminomethyl)-2-chloro-4-cyanobenzoic acid
CID 131027958
2-(2,6-dichloro-3-cyanophenyl)acetic acid
CID 121278950

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-chloro-2-cyanophenyl)acetic acid?
The IUPAC name of 2-(4-amino-5-chloro-2-cyanophenyl)acetic acid (CID 171021426) is 2-(4-amino-5-chloro-2-cyanophenyl)acetic acid.
What is the SMILES notation for 2-(4-amino-5-chloro-2-cyanophenyl)acetic acid?
The canonical SMILES for 2-(4-amino-5-chloro-2-cyanophenyl)acetic acid is N#Cc1cc(N)c(Cl)cc1CC(=O)O.
What is the InChIKey of 2-(4-amino-5-chloro-2-cyanophenyl)acetic acid?
The InChIKey is PSDKBKBVONLTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c10-7-1-5(3-9(13)14)6(4-11)2-8(7)12/h1-2H,3,12H2,(H,13,14).
What are the key properties of 2-(4-amino-5-chloro-2-cyanophenyl)acetic acid?
2-(4-amino-5-chloro-2-cyanophenyl)acetic acid has a molecular weight of 210.62 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-chloro-2-cyanophenyl)acetic acid is sourced from PubChem (CID 171021426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).